1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H20ClN3O3S — CID 133157089

About 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157089) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157089
• Molecular Formula: C26H20ClN3O3S
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.09
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1c(Cl)cccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C26H20ClN3O3S/c1-15-17(5-4-6-18(15)27)20-10-11-22(33-20)25-24(19-7-2-3-12-28-19)29-26(34)30(25)16-8-9-21-23(13-16)32-14-31-21/h2-13,24-25H,14H2,1H3,(H,29,34)
• InChIKey: OXWWIVOUEWTXNX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157089) is 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1c(Cl)cccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is OXWWIVOUEWTXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-15-17(5-4-6-18(15)27)20-10-11-22(33-20)25-24(19-7-2-3-12-28-19)29-26(34)30(25)16-8-9-21-23(13-16)32-14-31-21/h2-13,24-25H,14H2,1H3,(H,29,34).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 489.98 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).